[(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate

C21H22O7 — CID 38347612

IUPAC[(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C
InChIInChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m1/s1
InChIKeyXGPBRZDOJDLKOT-JZWAJAMXSA-N
MW386.40 g/mol
LogP3.45
Rot. Bonds3

About [(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate

[(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate (PubChem CID 38347612) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is [(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
PubChem CID38347612
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name[(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C
InChIInChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m1/s1
InChIKeyXGPBRZDOJDLKOT-JZWAJAMXSA-N
XLogP3.45
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate
CID 154831639
[(9S,10S)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylbut-2-enoate
CID 162971142
[(9S,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate
CID 1032882
[8,8-dimethyl-10-(3-methylsulfanylprop-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate
CID 71436985
[(9S,10S)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate
CID 162923280
[(9R,10R)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate
CID 93473961
[8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate
CID 10022049
(10-acetyloxy-3,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate
CID 10453592
[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162952552
[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162952553
[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162952554
[(9R,10S)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate
CID 1119130

Frequently Asked Questions

What is the IUPAC name of [(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate (CID 38347612) is [(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C.
What is the InChIKey of [(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is XGPBRZDOJDLKOT-JZWAJAMXSA-N. The full InChI is InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m1/s1.
What are the key properties of [(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate?
[(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 386.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 38347612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).